methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C20H21ClN2O5 — CID 6982439

IUPACmethyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN2O5/c1-10-16(19(25)28-4)17(12-7-11(23(26)27)5-6-13(12)21)18-14(22-10)8-20(2,3)9-15(18)24/h5-7,16-17H,8-9H2,1-4H3/t16?,17-/m1/s1
InChIKeyDYYOHGDRLMCDJT-ZYMOGRSISA-N
MW404.85 g/mol
LogP4.24
Rot. Bonds3

About methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6982439) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6982439
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Namemethyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN2O5/c1-10-16(19(25)28-4)17(12-7-11(23(26)27)5-6-13(12)21)18-14(22-10)8-20(2,3)9-15(18)24/h5-7,16-17H,8-9H2,1-4H3/t16?,17-/m1/s1
InChIKeyDYYOHGDRLMCDJT-ZYMOGRSISA-N
XLogP4.24
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
methyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966837
methyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072678
methyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072677
methyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6936348
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552
benzyl (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967245
2-phenylethyl (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967719
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086396
ethyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085842

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6982439) is methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is DYYOHGDRLMCDJT-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-10-16(19(25)28-4)17(12-7-11(23(26)27)5-6-13(12)21)18-14(22-10)8-20(2,3)9-15(18)24/h5-7,16-17H,8-9H2,1-4H3/t16?,17-/m1/s1.
What are the key properties of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6982439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).